#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011678.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2011678 loop_ _publ_author_name 'Hao, Qingli' 'Yang, Xujie' 'Jian, Fangfang' 'Lu, Lude' 'Wang, Xin' 'Abdul Razak, Ibrahim' 'Chantrapromma, Suchada' 'Fun, Hoong-Kun' _publ_section_title ;Bis(O,O'-diisopropyl dithiophosphato-S,S')(1,10-phenanthroline-N,N')metal(II) complexes with cadmium(II) and iron(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 42 _journal_page_last 44 _journal_paper_doi 10.1107/S0108270100014256 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Cd(C6 H14 O2 PS2 )2 (C12 H8 N2 )]' _chemical_formula_moiety 'C24 H36 Cd N2 O4 P2 S4' _chemical_formula_sum 'C24 H36 Cd N2 O4 P2 S4' _chemical_formula_weight 719.13 _chemical_name_systematic ; ? ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.74930(10) _cell_length_b 19.0809(3) _cell_length_c 14.6006(2) _cell_measurement_reflns_used 6966 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.32 _cell_measurement_theta_min 2.04 _cell_volume 3273.27(7) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material ; SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990) ; _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 8.33 _diffrn_measurement_device_type ; Siemens SMART CCD area detector diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .078 _diffrn_reflns_av_sigmaI/netI .048 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 21589 _diffrn_reflns_theta_max 28.35 _diffrn_reflns_theta_min 2.04 _diffrn_standards_decay_% negligible _exptl_absorpt_coefficient_mu 1.050 _exptl_absorpt_correction_T_max .704 _exptl_absorpt_correction_T_min .644 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.459 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1472 _exptl_crystal_size_max .46 _exptl_crystal_size_mid .42 _exptl_crystal_size_min .36 _refine_diff_density_max 1.03 _refine_diff_density_min -1.02 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.07 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 168 _refine_ls_number_reflns 4054 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.07 _refine_ls_R_factor_all .071 _refine_ls_R_factor_gt .054 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .00 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0962P)^2^+1.5469P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .168 _reflns_number_gt 2965 _reflns_number_total 4054 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file bj1016.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011678 _cod_database_fobs_code 2011678 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cd1 .0000 .190082(18) .2500 .04888(17) Uani d S 1 . . Cd P1 -.21444(9) .11766(6) .16000(9) .0589(3) Uani d . 1 . . P S1 -.10398(11) .17045(8) .08559(8) .0776(4) Uani d . 1 . . S S2 -.16992(10) .10456(6) .28886(9) .0665(3) Uani d . 1 . . S O2 -.2503(3) .0454(2) .1180(3) .0931(12) Uani d . 1 . . O O1 -.3345(3) .15485(19) .1671(3) .0848(10) Uani d . 1 . . O N1 -.1055(3) .29127(15) .2900(2) .0477(7) Uani d . 1 . . N C4 -.1800(7) -.0036(3) .0699(5) .109(2) Uani d . 1 . . C H4A -.1471 .0213 .0175 .131 Uiso calc R 1 . . H C6 -.0854(8) -.0346(4) .1205(6) .135(3) Uani d . 1 . . C H6A -.0359 .0019 .1421 .202 Uiso calc R 1 . . H H6B -.0437 -.0655 .0809 .202 Uiso calc R 1 . . H H6C -.1144 -.0606 .1717 .202 Uiso calc R 1 . . H C5 -.2648(7) -.0557(4) .0320(6) .139(3) Uani d . 1 . . C H5A -.3238 -.0310 -.0001 .209 Uiso calc R 1 . . H H5B -.2975 -.0821 .0814 .209 Uiso calc R 1 . . H H5C -.2268 -.0870 -.0094 .209 Uiso calc R 1 . . H C1 -.3908(5) .1841(3) .0882(5) .0900(17) Uani d . 1 . . C H1A -.3414 .1772 .0348 .108 Uiso calc R 1 . . H C2 -.4007(11) .2593(5) .1046(9) .221(7) Uani d . 1 . . C H2A -.3265 .2786 .1156 .331 Uiso calc R 1 . . H H2B -.4481 .2672 .1572 .331 Uiso calc R 1 . . H H2C -.4340 .2814 .0520 .331 Uiso calc R 1 . . H C3 -.4998(6) .1483(6) .0704(8) .177(6) Uani d . 1 . . C H3A -.4861 .0993 .0603 .266 Uiso calc R 1 . . H H3B -.5350 .1682 .0171 .266 Uiso calc R 1 . . H H3C -.5492 .1540 .1222 .266 Uiso calc R 1 . . H C7 -.0552(3) .35357(18) .2706(2) .0448(8) Uani d . 1 . . C C8 -.2070(4) .2914(2) .3273(3) .0637(10) Uani d . 1 . . C H8A -.2410 .2487 .3412 .076 Uiso calc R 1 . . H C9 -.2664(4) .3533(3) .3468(4) .0751(13) Uani d . 1 . . C H9A -.3387 .3514 .3726 .090 Uiso calc R 1 . . H C10 -.2178(4) .4154(2) .3281(3) .0730(13) Uani d . 1 . . C H10A -.2563 .4567 .3412 .088 Uiso calc R 1 . . H C11 -.1098(4) .41773(19) .2890(3) .0577(10) Uani d . 1 . . C C12 -.0520(5) .4815(2) .2681(4) .0785(15) Uani d . 1 . . C H12A -.0876 .5240 .2802 .118 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 .0405(2) .0336(2) .0726(3) .000 -.00371(16) .000 P1 .0474(6) .0508(6) .0786(7) -.0086(4) -.0097(5) -.0022(5) S1 .0656(8) .1065(10) .0607(6) -.0285(7) -.0048(5) .0086(6) S2 .0655(7) .0562(6) .0778(7) -.0186(5) .0021(6) .0104(5) O2 .085(3) .080(2) .114(3) -.0264(19) -.002(2) -.023(2) O1 .059(2) .101(3) .094(2) .0079(17) -.0029(17) .024(2) N1 .0436(16) .0386(14) .0610(18) .0038(12) .0008(14) .0027(14) C4 .119(6) .087(4) .122(5) -.011(4) .004(4) -.046(4) C6 .123(7) .101(5) .181(8) .007(5) .020(6) -.016(5) C5 .187(9) .107(5) .125(6) -.055(5) -.012(6) -.043(4) C1 .064(3) .105(4) .101(4) .000(3) -.021(3) .017(3) C2 .255(14) .119(7) .289(15) .055(8) -.163(12) -.006(8) C3 .106(7) .176(10) .249(13) -.048(6) -.099(7) .074(9) C7 .047(2) .0382(17) .0490(18) .0078(14) -.0104(15) -.0021(13) C8 .053(2) .057(2) .081(3) .0061(18) .008(2) .006(2) C9 .055(3) .084(3) .086(3) .023(2) .012(2) -.008(3) C10 .076(3) .057(3) .086(3) .025(2) -.008(2) -.014(2) C11 .061(2) .0409(19) .071(2) .0124(16) -.018(2) -.0053(17) C12 .087(3) .037(2) .112(4) .012(2) -.031(3) -.007(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle N1 Cd1 N1 . 3 70.73(15) N1 Cd1 S2 . . 93.16(8) N1 Cd1 S2 3 . 162.35(8) N1 Cd1 S2 . 3 162.35(8) N1 Cd1 S2 3 3 93.16(8) S2 Cd1 S2 . 3 103.65(6) N1 Cd1 S1 . 3 97.44(8) N1 Cd1 S1 3 3 95.46(9) S2 Cd1 S1 . 3 93.72(4) S2 Cd1 S1 3 3 76.40(4) N1 Cd1 S1 . . 95.46(9) N1 Cd1 S1 3 . 97.44(8) S2 Cd1 S1 . . 76.40(4) S2 Cd1 S1 3 . 93.72(4) S1 Cd1 S1 3 . 164.16(7) O2 P1 O1 . . 100.4(2) O2 P1 S2 . . 109.50(18) O1 P1 S2 . . 103.35(15) O2 P1 S1 . . 114.28(17) O1 P1 S1 . . 113.22(15) S2 P1 S1 . . 114.65(7) P1 S1 Cd1 . . 83.08(5) P1 S2 Cd1 . . 85.24(5) C4 O2 P1 . . 127.7(4) C1 O1 P1 . . 122.0(4) C8 N1 C7 . . 118.8(3) C8 N1 Cd1 . . 125.4(3) C7 N1 Cd1 . . 115.8(2) O2 C4 C6 . . 117.2(6) O2 C4 C5 . . 103.2(6) C6 C4 C5 . . 114.9(6) O1 C1 C2 . . 106.6(6) O1 C1 C3 . . 111.1(6) C2 C1 C3 . . 114.6(8) N1 C7 C11 . . 121.5(4) N1 C7 C7 . 3 118.9(2) C11 C7 C7 . 3 119.6(3) N1 C8 C9 . . 122.6(4) C10 C9 C8 . . 119.4(4) C9 C10 C11 . . 120.0(4) C10 C11 C7 . . 117.7(4) C10 C11 C12 . . 123.4(4) C7 C11 C12 . . 118.9(4) C12 C12 C11 3 . 121.5(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 N1 . 2.368(3) ? Cd1 N1 3 2.368(3) ? Cd1 S2 . 2.6402(10) ? Cd1 S2 3 2.6402(10) ? Cd1 S1 3 2.7194(12) ? Cd1 S1 . 2.7194(12) ? P1 O2 . 1.566(4) ? P1 O1 . 1.582(4) ? P1 S2 . 1.9688(18) ? P1 S1 . 1.9695(16) ? O2 C4 . 1.432(7) ? O1 C1 . 1.442(6) ? N1 C8 . 1.311(5) ? N1 C7 . 1.358(5) ? C4 C6 . 1.459(11) ? C4 C5 . 1.512(8) ? C1 C2 . 1.458(10) ? C1 C3 . 1.474(8) ? C7 C11 . 1.408(5) ? C7 C7 3 1.429(8) ? C8 C9 . 1.402(6) ? C9 C10 . 1.342(7) ? C10 C11 . 1.391(7) ? C11 C12 . 1.427(6) ? C12 C12 3 1.331(12) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O2 P1 S1 Cd1 . . -134.76(19) O1 P1 S1 Cd1 . . 111.07(17) S2 P1 S1 Cd1 . . -7.17(8) N1 Cd1 S1 P1 . . -86.94(9) N1 Cd1 S1 P1 3 . -158.17(9) S2 Cd1 S1 P1 . . 5.00(6) S2 Cd1 S1 P1 3 . 108.15(6) S1 Cd1 S1 P1 3 . 57.52(5) O2 P1 S2 Cd1 . . 137.34(17) O1 P1 S2 Cd1 . . -116.33(15) S1 P1 S2 Cd1 . . 7.36(8) N1 Cd1 S2 P1 . . 89.88(9) N1 Cd1 S2 P1 3 . 66.3(3) S2 Cd1 S2 P1 3 . -95.55(6) S1 Cd1 S2 P1 3 . -172.44(6) S1 Cd1 S2 P1 . . -4.98(6) O1 P1 O2 C4 . . 159.5(6) S2 P1 O2 C4 . . -92.1(6) S1 P1 O2 C4 . . 38.0(6) O2 P1 O1 C1 . . -76.7(4) S2 P1 O1 C1 . . 170.2(4) S1 P1 O1 C1 . . 45.6(4) N1 Cd1 N1 C8 3 . 179.0(4) S2 Cd1 N1 C8 . . 6.4(3) S2 Cd1 N1 C8 3 . -155.9(3) S1 Cd1 N1 C8 3 . -87.7(3) S1 Cd1 N1 C8 . . 83.1(3) N1 Cd1 N1 C7 3 . .23(17) S2 Cd1 N1 C7 . . -172.4(2) S2 Cd1 N1 C7 3 . 25.3(5) S1 Cd1 N1 C7 3 . 93.4(2) S1 Cd1 N1 C7 . . -95.8(2) P1 O2 C4 C6 . . 62.5(9) P1 O2 C4 C5 . . -170.2(5) P1 O1 C1 C2 . . -117.2(8) P1 O1 C1 C3 . . 117.4(7) C8 N1 C7 C11 . . -.3(5) Cd1 N1 C7 C11 . . 178.6(3) C8 N1 C7 C7 . 3 -179.6(4) Cd1 N1 C7 C7 . 3 -.7(5) C7 N1 C8 C9 . . .7(7) Cd1 N1 C8 C9 . . -178.1(4) N1 C8 C9 C10 . . -.8(8) C8 C9 C10 C11 . . .4(8) C9 C10 C11 C7 . . .0(7) C9 C10 C11 C12 . . -179.2(5) N1 C7 C11 C10 . . .0(6) C7 C7 C11 C10 3 . 179.2(4) N1 C7 C11 C12 . . 179.2(4) C7 C7 C11 C12 3 . -1.6(7) C10 C11 C12 C12 . 3 179.1(6) C7 C11 C12 C12 . 3 .0(9)